ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

12537408

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dimethyl dimethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	8.73	-14.69	1	8	0	94	412.442	8	↓ MOL2 SDF SMILES Flexibase

22694998

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-acetylphenyl)amino]-1-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone 2-[(3-acetylphenyl)amino]-1-[(2R…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	8.45	-16.11	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

22695001

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-acetylphenyl)amino]-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone 2-[(3-acetylphenyl)amino]-1-[(2S…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	8.48	-16.14	1	4	0	49	322.408	4	↓ MOL2 SDF SMILES Flexibase

13669110

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-fluorophenyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.14	7.75	-25.18	0	5	0	58	362.426	4	↓ MOL2 SDF SMILES Flexibase

13669304

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-2-methyl-phenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-chloro-2-methyl-phenyl)-N-[…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.03	8.74	-24.93	0	5	0	58	392.908	4	↓ MOL2 SDF SMILES Flexibase

13669357

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(2,5-dimethylphenyl)methanesulfonam N-[(1R)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	9.04	-11.93	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13669358

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(2,5-dimethylphenyl)methanesulfonam N-[(1S)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	8.95	-11.47	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13669463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2,5-dimethoxyphenyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	7.41	-13.58	0	7	0	76	404.488	6	↓ MOL2 SDF SMILES Flexibase

13669603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(4-fluorophenyl)methanesulfonamide N-[(1R)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	7.73	-21.46	0	5	0	58	376.453	4	↓ MOL2 SDF SMILES Flexibase

13669604

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(4-fluorophenyl)methanesulfonamide N-[(1S)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	7.53	-13.76	0	5	0	58	376.453	4	↓ MOL2 SDF SMILES Flexibase

13669752

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(o-tolyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	8.66	-11.64	0	5	0	58	358.463	4	↓ MOL2 SDF SMILES Flexibase

13670456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfon N-[4-chloro-3-(trifluoromethyl)p…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.47	9.11	-21.49	0	5	0	58	446.878	5	↓ MOL2 SDF SMILES Flexibase

13670630

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(3,5-dimethylphenyl)methanesulfonam N-[(1R)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	8.69	-13.71	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13670631

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(3,5-dimethylphenyl)methanesulfonam N-[(1S)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.13	8.68	-13.64	0	5	0	58	386.517	4	↓ MOL2 SDF SMILES Flexibase

13671285

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1R)-2-(3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8.19	-20.83	0	5	0	58	392.908	4	↓ MOL2 SDF SMILES Flexibase

13671286

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[(1S)-2-(3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8	-13.1	0	5	0	58	392.908	4	↓ MOL2 SDF SMILES Flexibase

13672214

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,4-difluorophenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(3,4-difluorophenyl)-N-[2-(3,4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	7.81	-22.61	0	5	0	58	380.416	4	↓ MOL2 SDF SMILES Flexibase

13672577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	8.35	-23.3	0	5	0	58	412.433	5	↓ MOL2 SDF SMILES Flexibase

13672623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-iodophenyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.06	8.79	-24.23	0	5	0	58	470.332	4	↓ MOL2 SDF SMILES Flexibase

57974082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethoxyanilino)-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone 2-(2-ethoxyanilino)-1-[(2S)-2-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.73	-12.51	1	4	0	42	324.424	5	↓ MOL2 SDF SMILES Flexibase

57974090

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2-ethoxyanilino)-1-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone 2-(2-ethoxyanilino)-1-[(2R)-2-me…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	8.67	-12.49	1	4	0	42	324.424	5	↓ MOL2 SDF SMILES Flexibase

57974122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,3,4-tetramethyl-5-[[2-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethyl]amino]benzenesulf N,N,3,4-tetramethyl-5-[[2-[(2S)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.72	-14.52	1	6	0	70	415.559	5	↓ MOL2 SDF SMILES Flexibase

57974132

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,3,4-tetramethyl-5-[[2-[(2R)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-oxo-ethyl]amino]benzenesulf N,N,3,4-tetramethyl-5-[[2-[(2R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	7.66	-14.45	1	6	0	70	415.559	5	↓ MOL2 SDF SMILES Flexibase

58305554

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-ethylanilino)ethanone 1-(3,4-dihydro-2H-quinolin-1-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.22	9.56	-9.45	1	3	0	32	294.398	4	↓ MOL2 SDF SMILES Flexibase

58305555

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, N-(2-chlorophenyl)-3,4-dihydro-b-oxo- 1(2H)-quinolineethanamine, N-(2-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.98	8.73	-11.8	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

58305557

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: quinoline, 1-[[(2,5-dimethylphenyl)amino]acetyl]-1,2,3,4-tetrahydro- quinoline, 1-[[(2,5-dimethylphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.49	-9.75	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58305559

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, N-(3,4-dimethylphenyl)-3,4-dihydro-b-oxo- 1(2H)-quinolineethanamine, N-(3,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.24	-9.87	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58305563

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-N-(4-methoxyphenyl)-b-oxo- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	7.31	-10.92	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58305565

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-N-(3-methoxyphenyl)-b-oxo- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.39	7.32	-12.22	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58305566

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-isopropylanilino)ethanone 1-(3,4-dihydro-2H-quinolin-1-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.87	9.94	-9.4	1	3	0	32	308.425	4	↓ MOL2 SDF SMILES Flexibase

58305568

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-N-(3-methylphenyl)-b-oxo- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.69	-9.79	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58305570

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylanilino)ethanone 1-(3,4-dihydro-2H-quinolin-1-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	8.82	-9.67	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58305571

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylanilino)ethanone 1-(3,4-dihydro-2H-quinolin-1-yl)…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	9.46	-9.47	1	3	0	32	294.398	4	↓ MOL2 SDF SMILES Flexibase

58305575

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, N-(2,4-dimethylphenyl)-3,4-dihydro-b-oxo- 1(2H)-quinolineethanamine, N-(2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.49	-9.75	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58305577

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: quinoline, 1-[[(3,5-dimethylphenyl)amino]acetyl]-1,2,3,4-tetrahydro- quinoline, 1-[[(3,5-dimethylphen…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.18	9.34	-9.93	1	3	0	32	294.398	3	↓ MOL2 SDF SMILES Flexibase

58305580

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-N-(2-methoxyphenyl)-b-oxo- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.36	7.44	-12.2	1	4	0	42	296.37	4	↓ MOL2 SDF SMILES Flexibase

58305582

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-N-(4-methylphenyl)-b-oxo- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.80	8.7	-9.68	1	3	0	32	280.371	3	↓ MOL2 SDF SMILES Flexibase

58305583

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, 3,4-dihydro-b-oxo-N-phenyl- 1(2H)-quinolineethanamine, 3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	8.02	-9.71	1	3	0	32	266.344	3	↓ MOL2 SDF SMILES Flexibase

58305585

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1(2H)-quinolineethanamine, N-(3-chlorophenyl)-3,4-dihydro-b-oxo- 1(2H)-quinolineethanamine, N-(3-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.01	8.66	-10.9	1	3	0	32	300.789	3	↓ MOL2 SDF SMILES Flexibase

58305586

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,5-difluoroanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(2,5-difluoroanilino)-1-(3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.3	-10.81	1	3	0	32	302.324	3	↓ MOL2 SDF SMILES Flexibase

58305588

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(2,4-difluoroanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(2,4-difluoroanilino)-1-(3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.3	-13.14	1	3	0	32	302.324	3	↓ MOL2 SDF SMILES Flexibase

58305589

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(3,4-difluoroanilino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone 2-(3,4-difluoroanilino)-1-(3,4-d…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.26	-13.4	1	3	0	32	302.324	3	↓ MOL2 SDF SMILES Flexibase

13673264

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(p-tolyl)methanesulfonamide N-[(1R)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	8.34	-21.4	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

13673266

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-2-oxo-ethyl]-N-(p-tolyl)methanesulfonamide N-[(1S)-2-(3,4-dihydro-2H-quinol…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.75	8.14	-13.5	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

13673310

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(4-ethoxyphenyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.41	7.91	-26.59	0	6	0	67	388.489	6	↓ MOL2 SDF SMILES Flexibase

13673510

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(m-tolyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.40	8.01	-23.08	0	5	0	58	358.463	4	↓ MOL2 SDF SMILES Flexibase

13673807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromophenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-bromophenyl)-N-[2-(3,4-dihy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.78	8.31	-24.55	0	5	0	58	423.332	4	↓ MOL2 SDF SMILES Flexibase

13673959

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chlorophenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-chlorophenyl)-N-[2-(3,4-dih…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	8.21	-24.61	0	5	0	58	378.881	4	↓ MOL2 SDF SMILES Flexibase

13674666

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-N-(2-ethylphenyl)methanesulfonamide N-[2-(3,4-dihydro-2H-quinolin-1-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	9.02	-11.66	0	5	0	58	372.49	5	↓ MOL2 SDF SMILES Flexibase

13676021

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-bromo-3-methyl-phenyl)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]methanesulfonamide N-(4-bromo-3-methyl-phenyl)-N-[2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	8.87	-24.62	0	5	0	58	437.359	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 29744
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 29744 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=29744&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "29744"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations